VTST version 3.0a compatibility

[eduard]

Dear Graeme,

I have in my group vasp.5.2.2 15Apr09 complex. Is VTST 3.0a compatible with my VASP version ? Or - in order to use VTST 3. 0a - one needs to have Vasp 5.3.x ? If so, which would be the VTST version I should use ?

Wishing you a great day,
Eduard

[eduard]

PS. Same question for the VTST scripts.

[graeme]

The latest version of vtstcode and scripts should work with any version of vasp. This is what we aim for, at least. Over time, we will phase out the vasp4 file formats.

We have found only one problem with vasp.5.3.x so far; you can not use a multi-image calculation with KPAR!=1. If you see any other problems, please let us know.

[MNPopov]

Dear Graeme,

I've just tried VASP 5.3.3 + VTST 3.0c -- the "KPAR!=1" problem seems to be unresolved so far.
Could we hope to get a fix in the near future?

Best regards,
Maxim.

[graeme]

This is due to a bug in vasp, rather than our vtst code. Sam Chill has a fix; you can delete these two lines in main_mpi.F:

IF (KPAR>1.AND.COMM_WORLD%NODE_ME/=COMM_WORLD%IONODE) IO%IU6 = -1
IF (KPAR>1.AND.COMM_WORLD%NODE_ME/=COMM_WORLD%IONODE) IO%IU0 = -1